[Wien] About the Ueff in the the SIC approximation

[Peter Blaha]

No, there are no such checks.

On the other hand, some authors (not me) speculate about "negative U" ...

Am 19.10.2016 um 09:37 schrieb Fecher, Gerhard:
> Dear Peter
> Should npt be there also some restictions on U and J by some sum rules ?
>  I guess -- for a rough example -- that Ueff = U-J >0 should be positive, otherwise the electrons may attract each other by the Coulomb interaction ??
>
> I did not check the code, therefore the question is whether or not the program detects violations of sum rules that might lead to unphysical things ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
> Gesendet: Dienstag, 18. Oktober 2016 18:57
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] About the Ueff in the the SIC approximation
>
> Of course one can use U and J, instead of an U_eff ~ U-J.
> But then you have 2 parameters ....
>
> Please restrict J to physical meaningful values (~ 1 eV).
>
> Am 18.10.2016 um 18:03 schrieb Hemza Kouarta:
>> Hi,
>>
>> I m working on some correlated system based on iron, and I m varying the
>> U with the SIC approximation.
>>
>> As I see the J is taken always 0,and Ueff equal to the U we take, but in
>> the first test I did : if we take the same U with different J ,the
>> results will be different (especially the magnetic moment and the
>> orbital moment). Did that mean that the code read the J in some subroutines.
>>
>> Note:I didn't change any thing in the calculation,just the J,all the
>> others (kpionts,rkmax....) are the same.
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------